3-acetyloxy-5,6-dibenzoyloxy-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid

C36H38O10 — CID 85211279

About 3-acetyloxy-5,6-dibenzoyloxy-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid

3-acetyloxy-5,6-dibenzoyloxy-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid (PubChem CID 85211279) has the molecular formula C36H38O10 and a molecular weight of 630.69 g/mol. Its IUPAC name is 3-acetyloxy-5,6-dibenzoyloxy-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-acetyloxy-5,6-dibenzoyloxy-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid
• PubChem CID: 85211279
• Molecular Formula: C36H38O10
• Molecular Weight: 630.69 g/mol
• Exact Mass: 630.25
• IUPAC Name: 3-acetyloxy-5,6-dibenzoyloxy-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid
• SMILES: CC(=O)OC1CCC2(C)C3Cc4occc4C(C)C3C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2(O)C1(C)C(=O)O
• InChI: InChI=1S/C36H38O10/c1-20-24-16-18-43-26(24)19-25-28(20)29(45-31(38)22-11-7-5-8-12-22)30(46-32(39)23-13-9-6-10-14-23)36(42)34(25,3)17-15-27(44-21(2)37)35(36,4)33(40)41/h5-14,16,18,20,25,27-30,42H,15,17,19H2,1-4H3,(H,40,41)
• InChIKey: GBTLVSSBBNBMQD-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 149.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.69
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-5,6-dibenzoyloxy-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid?

The IUPAC name of 3-acetyloxy-5,6-dibenzoyloxy-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid (CID 85211279) is 3-acetyloxy-5,6-dibenzoyloxy-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid.

What is the SMILES notation for 3-acetyloxy-5,6-dibenzoyloxy-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid?

The canonical SMILES for 3-acetyloxy-5,6-dibenzoyloxy-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid is CC(=O)OC1CCC2(C)C3Cc4occc4C(C)C3C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2(O)C1(C)C(=O)O.

What is the InChIKey of 3-acetyloxy-5,6-dibenzoyloxy-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid?

The InChIKey is GBTLVSSBBNBMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38O10/c1-20-24-16-18-43-26(24)19-25-28(20)29(45-31(38)22-11-7-5-8-12-22)30(46-32(39)23-13-9-6-10-14-23)36(42)34(25,3)17-15-27(44-21(2)37)35(36,4)33(40)41/h5-14,16,18,20,25,27-30,42H,15,17,19H2,1-4H3,(H,40,41).

What are the key properties of 3-acetyloxy-5,6-dibenzoyloxy-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid?

3-acetyloxy-5,6-dibenzoyloxy-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid has a molecular weight of 630.69 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyloxy-5,6-dibenzoyloxy-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid is sourced from PubChem (CID 85211279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).